Chemical Components in the PDB

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W4C : Summary

Code

W4C

One-letter code

X

Molecule name

2,4-dichloro-N-ethyl-N-(2-hydroxyethyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2,4-dichloro-N-ethyl-N-(2-hydroxyethyl)benzamide
OpenEye OEToolkits 2.0.7 2,4-bis(chloranyl)-~{N}-ethyl-~{N}-(2-hydroxyethyl)benzamide

Formula

C11 H13 Cl2 N O2

Formal charge

0

Molecular weight

262.132 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccc(Cl)cc1Cl)N(CC)CCO
SMILES CACTVS 3.385 CCN(CCO)C(=O)c1ccc(Cl)cc1Cl
SMILES OpenEye OEToolkits 2.0.7 CCN(CCO)C(=O)c1ccc(cc1Cl)Cl
Canonical SMILES CACTVS 3.385 CCN(CCO)C(=O)c1ccc(Cl)cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 CCN(CCO)C(=O)c1ccc(cc1Cl)Cl

IUPAC InChI

InChI=1S/C11H13Cl2NO2/c1-2-14(5-6-15)11(16)9-4-3-8(12)7-10(9)13/h3-4,7,15H,2,5-6H2,1H3

IUPAC InChI key

DREHLOUTGXFLNU-UHFFFAOYSA-N
W4C

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned